Structure of PDB 1xi2 Chain A Binding Site BS03

Receptor Information
>1xi2 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRA
TDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQ
FPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGG
TAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEER
KGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
Ligand information
Ligand IDCB1
InChIInChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKeyWOCXQMCIOTUMJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
CACTVS 3.341NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1c(cc(c(c1)[N+]([O-])=O)N2CC2)C(=O)N
FormulaC9 H8 N4 O5
Name5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE;
CB1954;
Tretazicar
ChEMBLCHEMBL23330
DrugBankDB04253
ZINCZINC000004475105
PDB chain1xi2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xi2 Crystal structure of quinone reductase 2 in complex with cancer prodrug CB1954
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G149 G150 N161
Binding residue
(residue number reindexed from 1)		G149 G150 N161
Annotation score1
Binding affinityMOAD: ic50<1uM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G149 Y155 N161
Enzyme Commision number 1.10.5.1: ribosyldihydronicotinamide dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0001512 dihydronicotinamide riboside quinone reductase activity
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016661 oxidoreductase activity, acting on other nitrogenous compounds as donors
GO:0031404 chloride ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0071949 FAD binding
GO:1904408 melatonin binding
GO:1905594 resveratrol binding
Biological Process
GO:1901662 quinone catabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Biological Process
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Cellular Component
External links
PDB RCSB:1xi2, PDBe:1xi2, PDBj:1xi2
PDBsum1xi2
PubMed16129418
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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